N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 688298
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1nc(on1)CC)c2)N1CCOCC1
• Canonical SMILES: CCc1onc(n1)CCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H24N6O3/c1-3-17-22-16(23-28-17)6-7-20-18(26)13-4-5-15-14(12-13)21-19(24(15)2)25-8-10-27-11-9-25/h4-5,12H,3,6-11H2,1-2H3,(H,20,26)
• InChIKey: FVHCFHJTYFNWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.66826
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0526056
• LogD (pH = 7.4): 2.2081463
• Log P: 2.2105749
• 摩尔折射率: 105.3231 cm^3
• 极化性: 39.725048 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.59
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6